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IBS-ZINC04825817

 MMsINC code: MMs01899091
Type: Neutral
Formula: C13H10FN3O2
SMILES:   Fc1cc([N+](=O)[O-])ccc1N\N=C\c1ccccc1
InChI:   InChI=1/C13H10FN3O2/c14-12-8-11(17(18)19)6-7-13(12)16-15-9-10-4-2-1-3-5-10/h1-9,16H/b15-9+

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Potential Energy
Epot(MMFF94)=77.8878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.24 g/mol  logS: -4.09212  SlogP: 3.1799  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.98067e-07  Sterimol/B1: 2.10008  Sterimol/B2: 2.10109  Sterimol/B3: 3.19683
  Sterimol/B4: 5.44072  Sterimol/L: 16.2755 
 
 Surface and Volume Properties
  Accessible surface: 476.527  Positive charged surface: 215.486  Negative charged surface: 261.041  Volume: 230
  Hydrophobic surface: 352.946  Hydrophilic surface: 123.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.